Improving the charge transfer performance of Si nanomaterial through C surface modification: A first-principles study

2019 ◽  
Vol 19 (7) ◽  
pp. 817-821 ◽  
Author(s):  
Yingying Yang ◽  
Xiaowan Xue ◽  
Yuan Qin ◽  
Hao Huang ◽  
Xudong Wang ◽  
...  
Keyword(s):  
Surface Modification ◽  
Charge Transfer ◽  
First Principles ◽  
Transfer Performance ◽  
First Principles Study

First principles study of the magnetic properties and charge transfer of Ni-doped BiFeO3

2018 ◽  
Vol 449 ◽  
pp. 10-16 ◽  
Author(s):  
Yuan Sun ◽  
Zhenghao Sun ◽  
Ren Wei ◽  
Yuxin Huang ◽  
Lili Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Charge Transfer ◽  
First Principles ◽  
First Principles Study

First-principles study on charge transfer in an actinide-containing superatom from surface-enhanced Raman scattering

2017 ◽  
Vol 5 (4) ◽  
pp. 803-806 ◽  
Author(s):  
Yang Gao ◽  
Wanrun Jiang ◽  
Lei Chen ◽  
Jia Wang ◽  
Zhigang Wang
Keyword(s):  
Charge Transfer ◽  
Raman Scattering ◽  
First Principles ◽  
Surface Enhanced Raman Scattering ◽  
Signal Enhancement ◽  
Sers Signal ◽  
First Principles Study ◽  
Surface Enhanced ◽  
Surface Enhanced Raman ◽  
Enhanced Raman Scattering

The charge-transfer states (1Dmetal → π*pyridine) can lead to surface-enhanced Raman scattering (SERS) signal enhancement ∼104 for pyridine–Th@Ag14 complexes.

Structure, charge transfer, and kinetic properties of NaVPO4F with Na+ extraction: a comprehensive first-principles study

2019 ◽  
Vol 21 (27) ◽  
pp. 14612-14619 ◽  
Author(s):  
Muhammd Mamoor ◽  
Ruqian Lian ◽  
Dashuai Wang ◽  
Xing Meng ◽  
Gang Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
Charge Transfer ◽  
Dft Calculations ◽  
First Principles ◽  
Intermediate Phase ◽  
Kinetic Properties ◽  
First Principles Study

DFT calculations showed an intermediate phase appeared during desodiation of NaVPO4F. When Na+ concentration reached at x = 0.5, NaxVPO4F underwent a phase transition from C2/c to P2/c and then P2/c changed to C2/c when material completely desodiated.

Vacancy Engineering of WO3-x Nanosheets for Electrocatalytic NRR Process - a First-principles Study

2021 ◽  
Author(s):  
Linfei Luo ◽  
Bojun Wang ◽  
Jianwei Wang ◽  
Xiaobin Niu
Keyword(s):  
Surface Modification ◽  
Tungsten Oxide ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Nitrogen Reduction ◽  
Reduction Reactions ◽  
First Principles Study ◽  
Positive Effect

It has been proved experimentally that tungsten oxide (WO3) in a defective state has positive effect on nitrogen reduction reactions (NRR) owing to surface modification by adding oxygen vacancies and...

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